(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

C19H19ClN2O3 — CID 29223982

IUPAC(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1Cl
InChIInChI=1S/C19H19ClN2O3/c1-25-18-7-6-12(8-15(18)20)10-21-17(19(23)24)9-13-11-22-16-5-3-2-4-14(13)16/h2-8,11,17,21-22H,9-10H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyFDSXFIVSJSTBBH-KRWDZBQOSA-N
MW358.83 g/mol
LogP3.62
Rot. Bonds7

About (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 29223982) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID29223982
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCOc1ccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1Cl
InChIInChI=1S/C19H19ClN2O3/c1-25-18-7-6-12(8-15(18)20)10-21-17(19(23)24)9-13-11-22-16-5-3-2-4-14(13)16/h2-8,11,17,21-22H,9-10H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyFDSXFIVSJSTBBH-KRWDZBQOSA-N
XLogP3.62
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987786
(2S)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)methylamino]propanoic acid
CID 51997757
(2S)-2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987628
(2S)-2-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987888
(2S)-2-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997906
(2S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987540
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
(2R)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987730
(2S)-2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987680
(2R)-2-[(4-fluorophenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987410
2-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66530160
(2R)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51992799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid (CID 29223982) is (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is COc1ccc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FDSXFIVSJSTBBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-25-18-7-6-12(8-15(18)20)10-21-17(19(23)24)9-13-11-22-16-5-3-2-4-14(13)16/h2-8,11,17,21-22H,9-10H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 358.83 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 29223982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).